Title: Materials Data on Ba6CaEu2Cu6(HgO7)3 by Materials Project

Abstract

Ba6CaEu2Cu6(HgO7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.98 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.47 Å. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.46 Å) Eu–O bond lengths. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) andmore » one longer (2.62 Å) Cu–O bond lengths. In the second Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.93–2.61 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.93–2.62 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four HgO6 octahedra, corners with two CuO5 square pyramids, and edges with four HgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Hg–O bond distances ranging from 2.09–2.74 Å. In the second Hg2+ site, Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Hg–O bond distances ranging from 2.10–2.73 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Cu+2.67+, and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OBa4CuHg octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the second O2- site, O2- is bonded to four Ba2+, one Cu+2.67+, and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OBa4CuHg octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the third O2- site, O2- is bonded to four Ba2+, one Cu+2.67+, and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OBa4CuHg octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one Eu3+, and two Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Eu3+, and two Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one Eu3+, and two Cu+2.67+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ba2+ and four Hg2+ atoms to form OBa2Hg4 octahedra that share corners with four OBa2Hg4 octahedra and edges with twelve OBa4CuHg octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to two Ba2+ and four Hg2+ atoms to form OBa2Hg4 octahedra that share corners with four OBa2Hg4 octahedra and edges with twelve OBa4CuHg octahedra. The corner-sharing octahedra tilt angles range from 0–1°.« less

Authors:

The Materials Project

Publication Date:

2019-01-13

Other Number(s):

mp-1228635

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Ba6CaEu2Cu6(HgO7)3; Ba-Ca-Cu-Eu-Hg-O

OSTI Identifier:

1652559

DOI:

https://doi.org/10.17188/1652559